1-[2-(dimethylamino)ethyl]-3-(1H-indazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 705771
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc2c(c1)cn[nH]2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H23N5OS/c1-13-4-6-16(25-13)12-23(9-8-22(2)3)18(24)20-15-5-7-17-14(10-15)11-19-21-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,21)(H,20,24)
• InChIKey: ZAOFKPVKYAUHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(1H-indazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(1H-indazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-1H-indazol-5-yl-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.10983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09699198
• LogD (pH = 7.4): 1.8526888
• Log P: 2.9496844
• 摩尔折射率: 103.9841 cm^3
• 极化性: 39.54797 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6